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- ChemComp-CQ8: 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: CQ8
NameName: 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide

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Chemical information

Composition
Formula: C18H21ClN4O2 / Number of atoms: 46 / Formula weight: 360.838 / Formal charge: 0
Others

4zzn

Type: non-polymer / PDB classification: HETAIN / Three letter code: CQ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZZN
History
Create componentApr 10, 2015
Initial releaseMay 27, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl
OpenEye OEToolkits 1.7.6CNC(=O)c1ccccc1Nc2cc(ncc2Cl)NC3CCOCC3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl
OpenEye OEToolkits 1.7.6CNC(=O)c1ccccc1Nc2cc(ncc2Cl)NC3CCOCC3

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InChI

InChI 1.03InChI=1S/C18H21ClN4O2/c1-20-18(24)13-4-2-3-5-15(13)23-16-10-17(21-11-14(16)19)22-12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H2,21,22,23)

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InChIKey

InChI 1.03OYYNQAPQYQZOFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-4zzn:
Human ERK2 in complex with an inhibitor

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